N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine

C28H24F7N3O — CID 56594621

IUPACN'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C28H24F7N3O/c1-39-26-6-4-22(29)13-19(26)16-36-8-2-9-37-24-7-10-38-25-14-17(3-5-23(24)25)18-11-20(27(30,31)32)15-21(12-18)28(33,34)35/h3-7,10-15,36H,2,8-9,16H2,1H3,(H,37,38)
InChIKeyPWUOMUXSGIGTMZ-UHFFFAOYSA-N
MW551.51 g/mol
LogP7.68
Rot. Bonds9

About N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine

N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 56594621) has the molecular formula C28H24F7N3O and a molecular weight of 551.51 g/mol. Its IUPAC name is N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID56594621
Molecular FormulaC28H24F7N3O
Molecular Weight551.51 g/mol
Exact Mass551.18
IUPAC NameN'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C28H24F7N3O/c1-39-26-6-4-22(29)13-19(26)16-36-8-2-9-37-24-7-10-38-25-14-17(3-5-23(24)25)18-11-20(27(30,31)32)15-21(12-18)28(33,34)35/h3-7,10-15,36H,2,8-9,16H2,1H3,(H,37,38)
InChIKeyPWUOMUXSGIGTMZ-UHFFFAOYSA-N
XLogP7.68
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (CID 56594621) is N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12.
What is the InChIKey of N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is PWUOMUXSGIGTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F7N3O/c1-39-26-6-4-22(29)13-19(26)16-36-8-2-9-37-24-7-10-38-25-14-17(3-5-23(24)25)18-11-20(27(30,31)32)15-21(12-18)28(33,34)35/h3-7,10-15,36H,2,8-9,16H2,1H3,(H,37,38).
What are the key properties of N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 551.51 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[3,5-bis(trifluoromethyl)phenyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 56594621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).